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Information card for entry 1569778
Preview
| Coordinates | 1569778.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-Chloro-<i>N</i>,<i>N</i>-dimethylpropan-1-aminium chloride |
|---|---|
| Formula | C5 H13 Cl2 N |
| Calculated formula | C5 H13 Cl2 N |
| SMILES | [Cl-].ClCCC[NH+](C)C |
| Title of publication | 3-Chloro-<i>N</i>,<i>N</i>-di-methyl-propan-1-aminium chloride. |
| Authors of publication | Bond, Marcus R.; Silwal, Sajan |
| Journal of publication | IUCrData |
| Year of publication | 2023 |
| Journal volume | 8 |
| Journal issue | Pt 1 |
| Pages of publication | x230015 |
| a | 15.9302 ± 0.0008 Å |
| b | 15.9302 ± 0.0008 Å |
| c | 6.9779 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1770.79 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286009 (current) | 2023-09-05 | cif/ Adding structures of 1569778 via cif-deposit CGI script. |
1569778.cif |
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